1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C13H27N7O2S — CID 111988819

IUPAC1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCS(=O)(=O)N(CC)CC
InChIInChI=1S/C13H27N7O2S/c1-5-14-13(16-10-12-17-11-18-19(12)4)15-8-9-23(21,22)20(6-2)7-3/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyGGCYYEHYERYCCR-UHFFFAOYSA-N
MW345.47 g/mol
LogP-0.46
Rot. Bonds9

About 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111988819) has the molecular formula C13H27N7O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111988819
Molecular FormulaC13H27N7O2S
Molecular Weight345.47 g/mol
Exact Mass345.19
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCCS(=O)(=O)N(CC)CC
InChIInChI=1S/C13H27N7O2S/c1-5-14-13(16-10-12-17-11-18-19(12)4)15-8-9-23(21,22)20(6-2)7-3/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyGGCYYEHYERYCCR-UHFFFAOYSA-N
XLogP-0.46
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708423
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111705169
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706598
tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111706157
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705260
3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111706163
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706291
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705679
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705788

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111988819) is 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCCS(=O)(=O)N(CC)CC.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is GGCYYEHYERYCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N7O2S/c1-5-14-13(16-10-12-17-11-18-19(12)4)15-8-9-23(21,22)20(6-2)7-3/h11H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 345.47 g/mol, XLogP of -0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111988819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).